GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_ZZisomer-NEW_eq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330531
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H21N2O6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -1487.80982535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3131 22.2966 -0.4843 23.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5181 -220.4823 -211.6198 -27.1709 -13.6075 -3.1703

JOB |

Energies

Energy Value Units
SCF Done: -1487.80982535 Eh
Zero-point correction 0.417297 Eh
Thermal correction to Energy 0.444491 Eh
Thermal correction to Enthalpy 0.445436 Eh
Thermal correction to Gibbs Free Energy 0.357433 Eh
Sum of electronic and zero-point Energies -1487.392528 Eh
Sum of electronic and thermal Energies -1487.365334 Eh
Sum of electronic and thermal Enthalpies -1487.364390 Eh
Sum of electronic and thermal Free Energies -1487.452393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3131 22.2966 -0.4843 23.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5181 -220.4823 -211.6198 -27.1709 -13.6075 -3.1703

Report data Creative Commons License
This HTML file Creative Commons License